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NIH-ZINC06530789

 MMsINC code: MMs02539451
Type: Neutral
Formula: C16H19NO2
SMILES:   OC=1CCC(=O)C=1/C(=N/CCc1ccccc1)/CC
InChI:   InChI=1/C16H19NO2/c1-2-13(16-14(18)8-9-15(16)19)17-11-10-12-6-4-3-5-7-12/h3-7,18H,2,8-11H2,1H3/b17-13-

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Potential Energy
Epot(MMFF94)=58.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.48868  SlogP: 3.25507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144926  Sterimol/B1: 2.16818  Sterimol/B2: 3.12889  Sterimol/B3: 5.39796
  Sterimol/B4: 6.8366  Sterimol/L: 13.737 
 
 Surface and Volume Properties
  Accessible surface: 504.337  Positive charged surface: 318.471  Negative charged surface: 185.866  Volume: 268.375
  Hydrophobic surface: 405.271  Hydrophilic surface: 99.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.